Ojima:KOX00171n

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All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

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Caffeate

IDs and Links
MassBank	Caffeate
CAS	331-39-5
Keio ID	C107-

Top 10 Similar Molecules of Caffeate

Ranking	About scoring
N028+ Score:11.08 E033+ Score:9.2 C063+ Score:9.2 G062+ Score:6.23 A018+ Score:6.23 F008+ Score:5.94 A191+ Score:5.94 V021+ Score:5.13 T126+ Score:5.13 T041+ Score:5.13	The similarity score between two molecules is defined as the sum of Shannon entropy of ionic formulas shared by the molecules: $\textstyle - \sum_{p\in shared} \log(\mbox{frequency}(p))$ 代謝物間の類似度スコアは、それらのスペクトルで共有される（アノテートされた）イオン式のシャノン情報量の総和です。

Links

Page list for each fragment
Pages Related to Peak C9H7O4:   A018+  G062+   Pages Related to Peak C8H7O2:   C063+  E033+  A137+  N028+  P070+  T041+  T126+  V021+   Pages Related to Peak C6H5O2:   A191+  F008+  N028+   Pages Related to Peak C7H5:   C063+  E033+  H027+  H029+  I022+  I025+  I030+  I038+  M037+  M040+  M053+  M078+  T003+  T054+  A035+  A036+  D178+  D180+  K005+  M101+  M103+  N016+  S041+  T031+  N044+

Annotations

Precursor-Product Relationship

About the PP Table (行列表示について)
The matrix is viewed columnwise. The topmost precursor ion in bold face produces the product ions beneath it. Each formula in matrix cells corresponds to the neutral loss. Blackout cells indicate products that cannot be derived, and orange cells indicate a structurally plausible link produced by cleaving a single chemical bond (in cases of ring-opening, two bonds).	行列は列方向に見ます。最上段太字の前駆イオン(precursor ion)が直下の生成イオン群(product ions)になると解釈します。 行列要素に書かれている組成式はニュートラルロスです。黒は前駆イオンから生成しえない関係、オレンジは分子構造における共有結合1本の切断（開環の場合は2本）で生じる関係を意味します。

KOX00171n	179 C9H7O4	135 C8H7O2	134 C8H6O2	109 C6H5O2	108 C6H4O2	89 C7H5	59 C2H3O2
179 C9H7O4
135 C8H7O2	CO2
134 C8H6O2	CHO2	H
109 C6H5O2	C3H2O2	C2H2	C2H
108 C6H4O2	C3H3O2	C2H3	C2H2	H
89 C7H5	C2H2O4	CH2O2	CHO2
59 C2H3O2	C7H4O2	C6H4	C6H3	C4H2	C4H

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